2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile

C19H23N3O2 — CID 118429697

IUPAC2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile
SMILESCOc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIInChI=1S/C19H23N3O2/c1-13(2)8-17(21)12-24-18-5-4-14(9-16(18)11-20)15-6-7-22-19(10-15)23-3/h4-7,9-10,13,17H,8,12,21H2,1-3H3/t17-/m0/s1
InChIKeyYKGQUBOYHDWACY-KRWDZBQOSA-N
MW325.41 g/mol
LogP3.38
Rot. Bonds7

About 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile

2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile (PubChem CID 118429697) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile
PubChem CID118429697
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile
SMILESCOc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIInChI=1S/C19H23N3O2/c1-13(2)8-17(21)12-24-18-5-4-14(9-16(18)11-20)15-6-7-22-19(10-15)23-3/h4-7,9-10,13,17H,8,12,21H2,1-3H3/t17-/m0/s1
InChIKeyYKGQUBOYHDWACY-KRWDZBQOSA-N
XLogP3.38
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile (CID 118429697) is 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile is COc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1.
What is the InChIKey of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile?
The InChIKey is YKGQUBOYHDWACY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13(2)8-17(21)12-24-18-5-4-14(9-16(18)11-20)15-6-7-22-19(10-15)23-3/h4-7,9-10,13,17H,8,12,21H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile?
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile has a molecular weight of 325.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methoxy-4-pyridinyl)benzonitrile is sourced from PubChem (CID 118429697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).